Information card for entry 4127855

Structure parameters

• Formula: C38 H84 Al2 Fe2 N6 P4
• Calculated formula: C38 H84 Al2 Fe2 N6 P4
• SMILES: c12cccc3[n]1[FeH]14([P](C(C)C)(N2C)C(C)C)([P](N3C)(C(C)C)C(C)C)[AlH]23([H]1)([H]4)[H][AlH]142([FeH]25([n]6c(cccc6N([P]5(C(C)C)C(C)C)C)N([P]2(C(C)C)C(C)C)C)([H]1)[H]4)[H]3
• Title of publication: Efficient <i>Z</i>-Selective Semihydrogenation of Internal Alkynes Catalyzed by Cationic Iron(II) Hydride Complexes.
• Authors of publication: Gorgas, Nikolaus; Brünig, Julian; Stöger, Berthold; Vanicek, Stefan; Tilset, Mats; Veiros, Luis F.; Kirchner, Karl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 43
• Pages of publication: 17452 - 17458
• a: 11.2241 ± 0.0007 Å
• b: 9.8503 ± 0.0006 Å
• c: 22.2709 ± 0.0015 Å
• α: 90°
• β: 103.062 ± 0.002°
• γ: 90°
• Cell volume: 2398.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No